2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid

C19H30O8 — CID 159632713

IUPAC2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid
SMILESCC(C)(C)C(=O)CCC(=O)CC(CC(=O)OCOC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C19H30O8/c1-18(2,3)14(21)8-7-13(20)9-12(16(23)24)10-15(22)26-11-27-17(25)19(4,5)6/h12H,7-11H2,1-6H3,(H,23,24)
InChIKeyMPIIETRLJRGNBD-UHFFFAOYSA-N
MW386.44 g/mol
LogP2.52
Rot. Bonds10

About 2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid

2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid (PubChem CID 159632713) has the molecular formula C19H30O8 and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid
PubChem CID159632713
Molecular FormulaC19H30O8
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Name2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid
SMILESCC(C)(C)C(=O)CCC(=O)CC(CC(=O)OCOC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C19H30O8/c1-18(2,3)14(21)8-7-13(20)9-12(16(23)24)10-15(22)26-11-27-17(25)19(4,5)6/h12H,7-11H2,1-6H3,(H,23,24)
InChIKeyMPIIETRLJRGNBD-UHFFFAOYSA-N
XLogP2.52
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(2,2-dimethylpropanoyloxymethyl) undecanedioate
CID 91593861
4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
CID 90092628
sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride
CID 175483775
(2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid
CID 54163012
8,8-dimethyl-4,7-dioxononanoic acid
CID 121218227
2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate
CID 123362977
[5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid
CID 11546635
2-(2-ethoxy-2-oxoethyl)-5-methoxy-4-oxopentanoic acid
CID 159443952
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
(3,3-dimethyl-2-oxobutyl) 2,2-dimethylpropanoate
CID 10035882
2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
CID 142436448
ethoxycarbonyloxymethyl 2,2-dimethylpropanoate
CID 153463655

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid?
The IUPAC name of 2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid (CID 159632713) is 2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid?
The canonical SMILES for 2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid is CC(C)(C)C(=O)CCC(=O)CC(CC(=O)OCOC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid?
The InChIKey is MPIIETRLJRGNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O8/c1-18(2,3)14(21)8-7-13(20)9-12(16(23)24)10-15(22)26-11-27-17(25)19(4,5)6/h12H,7-11H2,1-6H3,(H,23,24).
What are the key properties of 2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid?
2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid has a molecular weight of 386.44 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropanoyloxymethoxy)-2-oxoethyl]-8,8-dimethyl-4,7-dioxononanoic acid is sourced from PubChem (CID 159632713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).